3-[4-[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]sulfanylbenzoic acid

C19H18F3NO3S — CID 86593576

IUPAC3-[4-[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]sulfanylbenzoic acid
SMILESCC(C)(Cc1ccc(Sc2cccc(C(=O)O)c2)cc1)NC(=O)C(F)(F)F
InChIInChI=1S/C19H18F3NO3S/c1-18(2,23-17(26)19(20,21)22)11-12-6-8-14(9-7-12)27-15-5-3-4-13(10-15)16(24)25/h3-10H,11H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyXBDXFCJAQJGNNK-UHFFFAOYSA-N
MW397.42 g/mol
LogP4.54
Rot. Bonds6

About 3-[4-[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]sulfanylbenzoic acid

3-[4-[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]sulfanylbenzoic acid (PubChem CID 86593576) has the molecular formula C19H18F3NO3S and a molecular weight of 397.42 g/mol. Its IUPAC name is 3-[4-[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name3-[4-[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]sulfanylbenzoic acid
PubChem CID86593576
Molecular FormulaC19H18F3NO3S
Molecular Weight397.42 g/mol
Exact Mass397.10
IUPAC Name3-[4-[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]sulfanylbenzoic acid
SMILESCC(C)(Cc1ccc(Sc2cccc(C(=O)O)c2)cc1)NC(=O)C(F)(F)F
InChIInChI=1S/C19H18F3NO3S/c1-18(2,23-17(26)19(20,21)22)11-12-6-8-14(9-7-12)27-15-5-3-4-13(10-15)16(24)25/h3-10H,11H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyXBDXFCJAQJGNNK-UHFFFAOYSA-N
XLogP4.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]sulfanylbenzoic acid?
The IUPAC name of 3-[4-[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]sulfanylbenzoic acid (CID 86593576) is 3-[4-[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]sulfanylbenzoic acid.
What is the SMILES notation for 3-[4-[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]sulfanylbenzoic acid?
The canonical SMILES for 3-[4-[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]sulfanylbenzoic acid is CC(C)(Cc1ccc(Sc2cccc(C(=O)O)c2)cc1)NC(=O)C(F)(F)F.
What is the InChIKey of 3-[4-[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]sulfanylbenzoic acid?
The InChIKey is XBDXFCJAQJGNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO3S/c1-18(2,23-17(26)19(20,21)22)11-12-6-8-14(9-7-12)27-15-5-3-4-13(10-15)16(24)25/h3-10H,11H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of 3-[4-[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]sulfanylbenzoic acid?
3-[4-[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]sulfanylbenzoic acid has a molecular weight of 397.42 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]sulfanylbenzoic acid is sourced from PubChem (CID 86593576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).